USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 252 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 8 SER OG : rot 180:sc= 0.821 USER MOD Set 1.2: A 12 GLN : amide:sc= 1.85 K(o=2.7,f=-5.9!) USER MOD Single : A 3 THR OG1 : rot -66:sc= 0.202 USER MOD Single : A 6 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0167) USER MOD Single : A 10 SER OG : rot -130:sc= 0.00145 USER MOD Single : A 11 TYR OH : rot -105:sc= 1.29 USER MOD Single : A 18 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0805) USER MOD Single : A 19 SER OG : rot 83:sc= 0.455 USER MOD Single : A 23 LYS NZ :NH3+ 170:sc=-0.00433 (180deg=-0.12) USER MOD Single : A 24 THR OG1 : rot -54:sc= 0.734 USER MOD Single : A 25 ASN : amide:sc= 0.0406 K(o=0.041,f=-4.2!) USER MOD Single : A 30 ASN : amide:sc= -0.0223 K(o=-0.022,f=-0.94) USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 2 -7.112 2.114 -4.395 1.00 0.00 N ATOM 28 CA PRO A 2 -6.247 1.080 -4.936 1.00 0.00 C ATOM 29 C PRO A 2 -5.221 1.674 -5.903 1.00 0.00 C ATOM 30 O PRO A 2 -5.465 2.716 -6.511 1.00 0.00 O ATOM 31 CB PRO A 2 -7.188 0.089 -5.603 1.00 0.00 C ATOM 32 CG PRO A 2 -8.496 0.835 -5.815 1.00 0.00 C ATOM 33 CD PRO A 2 -8.449 2.105 -4.981 1.00 0.00 C ATOM 0 HA PRO A 2 -5.650 0.587 -4.169 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.779 -0.260 -6.551 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.337 -0.791 -4.977 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.632 1.076 -6.869 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -9.342 0.215 -5.518 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.618 2.989 -5.596 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.219 2.101 -4.210 1.00 0.00 H new ATOM 41 N THR A 3 -4.095 0.985 -6.018 1.00 0.00 N ATOM 42 CA THR A 3 -3.069 1.381 -6.967 1.00 0.00 C ATOM 43 C THR A 3 -2.714 0.210 -7.887 1.00 0.00 C ATOM 44 O THR A 3 -3.452 -0.770 -7.964 1.00 0.00 O ATOM 45 CB THR A 3 -1.874 1.917 -6.177 1.00 0.00 C ATOM 46 OG1 THR A 3 -1.329 0.761 -5.546 1.00 0.00 O ATOM 47 CG2 THR A 3 -2.298 2.814 -5.011 1.00 0.00 C ATOM 0 H THR A 3 -3.871 0.155 -5.469 1.00 0.00 H new ATOM 0 HA THR A 3 -3.424 2.175 -7.624 1.00 0.00 H new ATOM 0 HB THR A 3 -1.218 2.476 -6.845 1.00 0.00 H new ATOM 0 HG1 THR A 3 -1.973 0.409 -4.896 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.412 3.168 -4.483 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.858 3.668 -5.393 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.926 2.246 -4.325 1.00 0.00 H new ATOM 55 N ASP A 4 -1.582 0.352 -8.562 1.00 0.00 N ATOM 56 CA ASP A 4 -1.181 -0.622 -9.562 1.00 0.00 C ATOM 57 C ASP A 4 -0.117 -1.547 -8.969 1.00 0.00 C ATOM 58 O ASP A 4 0.256 -2.546 -9.583 1.00 0.00 O ATOM 59 CB ASP A 4 -0.579 0.065 -10.790 1.00 0.00 C ATOM 60 CG ASP A 4 0.729 0.816 -10.534 1.00 0.00 C ATOM 61 OD1 ASP A 4 1.826 0.283 -10.755 1.00 0.00 O ATOM 62 OD2 ASP A 4 0.589 2.016 -10.080 1.00 0.00 O ATOM 0 H ASP A 4 -0.931 1.127 -8.436 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.067 -1.183 -9.860 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.404 -0.687 -11.559 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.311 0.766 -11.191 1.00 0.00 H new ATOM 68 N ILE A 5 0.343 -1.183 -7.780 1.00 0.00 N ATOM 69 CA ILE A 5 1.480 -1.857 -7.178 1.00 0.00 C ATOM 70 C ILE A 5 1.023 -3.194 -6.591 1.00 0.00 C ATOM 71 O ILE A 5 0.249 -3.225 -5.636 1.00 0.00 O ATOM 72 CB ILE A 5 2.169 -0.942 -6.163 1.00 0.00 C ATOM 73 CG1 ILE A 5 2.682 0.333 -6.834 1.00 0.00 C ATOM 74 CG2 ILE A 5 3.280 -1.687 -5.420 1.00 0.00 C ATOM 75 CD1 ILE A 5 3.049 1.391 -5.791 1.00 0.00 C ATOM 0 H ILE A 5 -0.052 -0.429 -7.218 1.00 0.00 H new ATOM 0 HA ILE A 5 2.234 -2.082 -7.933 1.00 0.00 H new ATOM 0 HB ILE A 5 1.432 -0.639 -5.420 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.554 0.101 -7.445 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.919 0.728 -7.505 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.754 -1.015 -4.705 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.855 -2.540 -4.890 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.024 -2.038 -6.135 1.00 0.00 H new ATOM 0 HD11 ILE A 5 3.411 2.288 -6.294 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.168 1.638 -5.198 1.00 0.00 H new ATOM 0 HD13 ILE A 5 3.829 1.002 -5.137 1.00 0.00 H new ATOM 87 N LYS A 6 1.522 -4.267 -7.188 1.00 0.00 N ATOM 88 CA LYS A 6 1.191 -5.603 -6.724 1.00 0.00 C ATOM 89 C LYS A 6 1.900 -5.867 -5.394 1.00 0.00 C ATOM 90 O LYS A 6 2.910 -5.234 -5.088 1.00 0.00 O ATOM 91 CB LYS A 6 1.506 -6.640 -7.804 1.00 0.00 C ATOM 92 CG LYS A 6 3.013 -6.879 -7.913 1.00 0.00 C ATOM 93 CD LYS A 6 3.330 -7.899 -9.008 1.00 0.00 C ATOM 94 CE LYS A 6 3.707 -9.253 -8.404 1.00 0.00 C ATOM 95 NZ LYS A 6 2.546 -9.851 -7.707 1.00 0.00 N ATOM 0 H LYS A 6 2.153 -4.238 -7.989 1.00 0.00 H new ATOM 0 HA LYS A 6 0.120 -5.686 -6.538 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.002 -7.578 -7.571 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.118 -6.300 -8.764 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.519 -5.938 -8.130 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.398 -7.235 -6.957 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.466 -8.016 -9.662 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.149 -7.532 -9.626 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.053 -9.925 -9.190 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.534 -9.128 -7.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.799 -10.799 -7.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 2.277 -9.250 -6.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.746 -9.925 -8.367 1.00 0.00 H new ATOM 109 N CYS A 7 1.344 -6.802 -4.637 1.00 0.00 N ATOM 110 CA CYS A 7 1.880 -7.122 -3.326 1.00 0.00 C ATOM 111 C CYS A 7 1.353 -8.497 -2.913 1.00 0.00 C ATOM 112 O CYS A 7 0.298 -8.927 -3.379 1.00 0.00 O ATOM 113 CB CYS A 7 1.534 -6.045 -2.296 1.00 0.00 C ATOM 114 SG CYS A 7 -0.203 -5.470 -2.342 1.00 0.00 S ATOM 0 H CYS A 7 0.526 -7.349 -4.908 1.00 0.00 H new ATOM 0 HA CYS A 7 2.969 -7.151 -3.373 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.748 -6.433 -1.300 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.190 -5.189 -2.452 1.00 0.00 H new ATOM 119 N SER A 8 2.111 -9.150 -2.044 1.00 0.00 N ATOM 120 CA SER A 8 1.682 -10.419 -1.483 1.00 0.00 C ATOM 121 C SER A 8 1.174 -10.215 -0.056 1.00 0.00 C ATOM 122 O SER A 8 0.428 -11.044 0.466 1.00 0.00 O ATOM 123 CB SER A 8 2.821 -11.441 -1.499 1.00 0.00 C ATOM 124 OG SER A 8 3.901 -11.051 -0.655 1.00 0.00 O ATOM 0 H SER A 8 3.020 -8.824 -1.715 1.00 0.00 H new ATOM 0 HA SER A 8 0.871 -10.808 -2.099 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.442 -12.411 -1.178 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.184 -11.563 -2.519 1.00 0.00 H new ATOM 0 HG SER A 8 4.607 -11.730 -0.692 1.00 0.00 H new ATOM 130 N GLU A 9 1.596 -9.108 0.537 1.00 0.00 N ATOM 131 CA GLU A 9 1.382 -8.890 1.957 1.00 0.00 C ATOM 132 C GLU A 9 1.236 -7.396 2.250 1.00 0.00 C ATOM 133 O GLU A 9 1.660 -6.559 1.454 1.00 0.00 O ATOM 134 CB GLU A 9 2.515 -9.503 2.783 1.00 0.00 C ATOM 135 CG GLU A 9 2.247 -10.981 3.071 1.00 0.00 C ATOM 136 CD GLU A 9 3.129 -11.877 2.199 1.00 0.00 C ATOM 137 OE1 GLU A 9 2.610 -12.639 1.368 1.00 0.00 O ATOM 138 OE2 GLU A 9 4.397 -11.763 2.406 1.00 0.00 O ATOM 0 H GLU A 9 2.086 -8.352 0.059 1.00 0.00 H new ATOM 0 HA GLU A 9 0.456 -9.388 2.245 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.458 -9.399 2.247 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.620 -8.959 3.722 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.437 -11.191 4.124 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.197 -11.207 2.886 1.00 0.00 H new ATOM 146 N SER A 10 0.635 -7.105 3.393 1.00 0.00 N ATOM 147 CA SER A 10 0.139 -5.764 3.659 1.00 0.00 C ATOM 148 C SER A 10 1.294 -4.854 4.079 1.00 0.00 C ATOM 149 O SER A 10 1.313 -3.672 3.736 1.00 0.00 O ATOM 150 CB SER A 10 -0.943 -5.782 4.741 1.00 0.00 C ATOM 151 OG SER A 10 -2.136 -6.417 4.291 1.00 0.00 O ATOM 0 H SER A 10 0.480 -7.774 4.147 1.00 0.00 H new ATOM 0 HA SER A 10 -0.307 -5.376 2.743 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.566 -6.301 5.622 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.169 -4.760 5.045 1.00 0.00 H new ATOM 0 HG SER A 10 -2.906 -5.842 4.485 1.00 0.00 H new ATOM 157 N TYR A 11 2.229 -5.437 4.815 1.00 0.00 N ATOM 158 CA TYR A 11 3.338 -4.672 5.359 1.00 0.00 C ATOM 159 C TYR A 11 4.364 -4.343 4.273 1.00 0.00 C ATOM 160 O TYR A 11 5.354 -3.663 4.536 1.00 0.00 O ATOM 161 CB TYR A 11 3.995 -5.571 6.409 1.00 0.00 C ATOM 162 CG TYR A 11 4.466 -6.922 5.863 1.00 0.00 C ATOM 163 CD1 TYR A 11 5.583 -6.987 5.056 1.00 0.00 C ATOM 164 CD2 TYR A 11 3.774 -8.073 6.180 1.00 0.00 C ATOM 165 CE1 TYR A 11 6.026 -8.258 4.544 1.00 0.00 C ATOM 166 CE2 TYR A 11 4.218 -9.343 5.667 1.00 0.00 C ATOM 167 CZ TYR A 11 5.322 -9.373 4.874 1.00 0.00 C ATOM 168 OH TYR A 11 5.741 -10.573 4.389 1.00 0.00 O ATOM 0 H TYR A 11 2.241 -6.430 5.047 1.00 0.00 H new ATOM 0 HA TYR A 11 2.985 -3.729 5.777 1.00 0.00 H new ATOM 0 HB2 TYR A 11 4.848 -5.047 6.839 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.286 -5.745 7.219 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.124 -6.086 4.809 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.900 -8.021 6.812 1.00 0.00 H new ATOM 0 HE1 TYR A 11 6.899 -8.324 3.911 1.00 0.00 H new ATOM 0 HE2 TYR A 11 3.686 -10.252 5.907 1.00 0.00 H new ATOM 0 HH TYR A 11 5.149 -10.856 3.661 1.00 0.00 H new ATOM 178 N GLN A 12 4.090 -4.839 3.076 1.00 0.00 N ATOM 179 CA GLN A 12 4.824 -4.404 1.900 1.00 0.00 C ATOM 180 C GLN A 12 4.347 -3.018 1.459 1.00 0.00 C ATOM 181 O GLN A 12 5.144 -2.203 0.997 1.00 0.00 O ATOM 182 CB GLN A 12 4.687 -5.418 0.761 1.00 0.00 C ATOM 183 CG GLN A 12 5.263 -6.776 1.165 1.00 0.00 C ATOM 184 CD GLN A 12 4.868 -7.860 0.161 1.00 0.00 C ATOM 185 OE1 GLN A 12 4.140 -7.626 -0.790 1.00 0.00 O ATOM 186 NE2 GLN A 12 5.387 -9.057 0.424 1.00 0.00 N ATOM 0 H GLN A 12 3.370 -5.538 2.895 1.00 0.00 H new ATOM 0 HA GLN A 12 5.881 -4.338 2.160 1.00 0.00 H new ATOM 0 HB2 GLN A 12 3.636 -5.530 0.493 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.204 -5.048 -0.124 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.349 -6.711 1.226 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.904 -7.047 2.158 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.989 -9.184 1.237 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.183 -9.847 -0.188 1.00 0.00 H new ATOM 195 N CYS A 13 3.051 -2.794 1.619 1.00 0.00 N ATOM 196 CA CYS A 13 2.418 -1.621 1.041 1.00 0.00 C ATOM 197 C CYS A 13 2.579 -0.458 2.021 1.00 0.00 C ATOM 198 O CYS A 13 2.745 0.689 1.607 1.00 0.00 O ATOM 199 CB CYS A 13 0.949 -1.882 0.701 1.00 0.00 C ATOM 200 SG CYS A 13 0.662 -3.283 -0.441 1.00 0.00 S ATOM 0 H CYS A 13 2.422 -3.405 2.140 1.00 0.00 H new ATOM 0 HA CYS A 13 2.902 -1.370 0.097 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.404 -2.069 1.626 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.527 -0.979 0.259 1.00 0.00 H new ATOM 205 N PHE A 14 2.526 -0.792 3.302 1.00 0.00 N ATOM 206 CA PHE A 14 2.283 0.209 4.326 1.00 0.00 C ATOM 207 C PHE A 14 3.361 1.295 4.299 1.00 0.00 C ATOM 208 O PHE A 14 3.054 2.482 4.392 1.00 0.00 O ATOM 209 CB PHE A 14 2.336 -0.510 5.676 1.00 0.00 C ATOM 210 CG PHE A 14 3.029 0.290 6.781 1.00 0.00 C ATOM 211 CD1 PHE A 14 2.538 1.502 7.152 1.00 0.00 C ATOM 212 CD2 PHE A 14 4.135 -0.212 7.393 1.00 0.00 C ATOM 213 CE1 PHE A 14 3.180 2.246 8.177 1.00 0.00 C ATOM 214 CE2 PHE A 14 4.777 0.531 8.419 1.00 0.00 C ATOM 215 CZ PHE A 14 4.286 1.744 8.790 1.00 0.00 C ATOM 0 H PHE A 14 2.647 -1.742 3.654 1.00 0.00 H new ATOM 0 HA PHE A 14 1.318 0.687 4.156 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.319 -0.742 5.993 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.855 -1.460 5.550 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.659 1.899 6.667 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.525 -1.175 7.099 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.791 3.210 8.470 1.00 0.00 H new ATOM 0 HE2 PHE A 14 5.655 0.133 8.905 1.00 0.00 H new ATOM 0 HZ PHE A 14 4.774 2.308 9.571 1.00 0.00 H new ATOM 225 N PRO A 15 4.635 0.838 4.164 1.00 0.00 N ATOM 226 CA PRO A 15 5.757 1.758 4.087 1.00 0.00 C ATOM 227 C PRO A 15 5.818 2.431 2.715 1.00 0.00 C ATOM 228 O PRO A 15 6.182 3.602 2.610 1.00 0.00 O ATOM 229 CB PRO A 15 6.982 0.910 4.388 1.00 0.00 C ATOM 230 CG PRO A 15 6.557 -0.532 4.166 1.00 0.00 C ATOM 231 CD PRO A 15 5.039 -0.563 4.085 1.00 0.00 C ATOM 0 HA PRO A 15 5.676 2.582 4.796 1.00 0.00 H new ATOM 0 HB2 PRO A 15 7.812 1.177 3.734 1.00 0.00 H new ATOM 0 HB3 PRO A 15 7.321 1.064 5.412 1.00 0.00 H new ATOM 0 HG2 PRO A 15 6.996 -0.923 3.248 1.00 0.00 H new ATOM 0 HG3 PRO A 15 6.909 -1.164 4.982 1.00 0.00 H new ATOM 0 HD2 PRO A 15 4.701 -1.021 3.155 1.00 0.00 H new ATOM 0 HD3 PRO A 15 4.611 -1.145 4.901 1.00 0.00 H new ATOM 239 N VAL A 16 5.457 1.664 1.697 1.00 0.00 N ATOM 240 CA VAL A 16 5.399 2.193 0.345 1.00 0.00 C ATOM 241 C VAL A 16 4.462 3.400 0.313 1.00 0.00 C ATOM 242 O VAL A 16 4.754 4.401 -0.340 1.00 0.00 O ATOM 243 CB VAL A 16 4.986 1.089 -0.631 1.00 0.00 C ATOM 244 CG1 VAL A 16 3.977 1.612 -1.655 1.00 0.00 C ATOM 245 CG2 VAL A 16 6.209 0.485 -1.325 1.00 0.00 C ATOM 0 H VAL A 16 5.202 0.680 1.781 1.00 0.00 H new ATOM 0 HA VAL A 16 6.383 2.538 0.028 1.00 0.00 H new ATOM 0 HB VAL A 16 4.502 0.299 -0.057 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.700 0.808 -2.337 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.087 1.972 -1.138 1.00 0.00 H new ATOM 0 HG13 VAL A 16 4.424 2.430 -2.221 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.888 -0.297 -2.013 1.00 0.00 H new ATOM 0 HG22 VAL A 16 6.734 1.263 -1.879 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.878 0.058 -0.577 1.00 0.00 H new ATOM 255 N CYS A 17 3.353 3.267 1.028 1.00 0.00 N ATOM 256 CA CYS A 17 2.316 4.285 0.997 1.00 0.00 C ATOM 257 C CYS A 17 2.793 5.480 1.826 1.00 0.00 C ATOM 258 O CYS A 17 2.684 6.625 1.391 1.00 0.00 O ATOM 259 CB CYS A 17 0.976 3.743 1.496 1.00 0.00 C ATOM 260 SG CYS A 17 0.178 2.526 0.386 1.00 0.00 S ATOM 0 H CYS A 17 3.151 2.470 1.632 1.00 0.00 H new ATOM 0 HA CYS A 17 2.144 4.602 -0.032 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.128 3.279 2.471 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.294 4.580 1.644 1.00 0.00 H new ATOM 265 N LYS A 18 3.311 5.172 3.006 1.00 0.00 N ATOM 266 CA LYS A 18 3.691 6.210 3.950 1.00 0.00 C ATOM 267 C LYS A 18 4.818 7.053 3.348 1.00 0.00 C ATOM 268 O LYS A 18 4.869 8.263 3.557 1.00 0.00 O ATOM 269 CB LYS A 18 4.040 5.597 5.308 1.00 0.00 C ATOM 270 CG LYS A 18 4.294 6.685 6.351 1.00 0.00 C ATOM 271 CD LYS A 18 4.534 6.074 7.734 1.00 0.00 C ATOM 272 CE LYS A 18 4.608 7.161 8.808 1.00 0.00 C ATOM 273 NZ LYS A 18 5.799 8.015 8.601 1.00 0.00 N ATOM 0 H LYS A 18 3.476 4.219 3.330 1.00 0.00 H new ATOM 0 HA LYS A 18 2.853 6.882 4.135 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.226 4.953 5.640 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.925 4.968 5.210 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.159 7.280 6.058 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.440 7.361 6.392 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.731 5.377 7.972 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.461 5.501 7.727 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.706 7.772 8.778 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.650 6.702 9.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.900 8.670 9.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.647 7.417 8.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.688 8.558 7.721 1.00 0.00 H new ATOM 287 N SER A 19 5.691 6.379 2.615 1.00 0.00 N ATOM 288 CA SER A 19 6.852 7.037 2.042 1.00 0.00 C ATOM 289 C SER A 19 6.457 7.769 0.757 1.00 0.00 C ATOM 290 O SER A 19 6.574 8.991 0.674 1.00 0.00 O ATOM 291 CB SER A 19 7.971 6.033 1.757 1.00 0.00 C ATOM 292 OG SER A 19 8.430 5.395 2.946 1.00 0.00 O ATOM 0 H SER A 19 5.618 5.384 2.405 1.00 0.00 H new ATOM 0 HA SER A 19 7.226 7.761 2.766 1.00 0.00 H new ATOM 0 HB2 SER A 19 7.612 5.279 1.056 1.00 0.00 H new ATOM 0 HB3 SER A 19 8.804 6.545 1.275 1.00 0.00 H new ATOM 0 HG SER A 19 7.836 4.647 3.166 1.00 0.00 H new ATOM 298 N ARG A 20 5.998 6.992 -0.212 1.00 0.00 N ATOM 299 CA ARG A 20 6.009 7.435 -1.596 1.00 0.00 C ATOM 300 C ARG A 20 4.759 8.262 -1.897 1.00 0.00 C ATOM 301 O ARG A 20 4.831 9.269 -2.601 1.00 0.00 O ATOM 302 CB ARG A 20 6.068 6.244 -2.555 1.00 0.00 C ATOM 303 CG ARG A 20 6.640 6.661 -3.912 1.00 0.00 C ATOM 304 CD ARG A 20 6.706 5.469 -4.868 1.00 0.00 C ATOM 305 NE ARG A 20 5.377 5.236 -5.479 1.00 0.00 N ATOM 306 CZ ARG A 20 4.914 5.904 -6.544 1.00 0.00 C ATOM 307 NH1 ARG A 20 5.598 6.948 -7.031 1.00 0.00 N ATOM 308 NH2 ARG A 20 3.765 5.527 -7.123 1.00 0.00 N ATOM 0 H ARG A 20 5.616 6.058 -0.066 1.00 0.00 H new ATOM 0 HA ARG A 20 6.898 8.048 -1.742 1.00 0.00 H new ATOM 0 HB2 ARG A 20 6.684 5.455 -2.123 1.00 0.00 H new ATOM 0 HB3 ARG A 20 5.068 5.830 -2.689 1.00 0.00 H new ATOM 0 HG2 ARG A 20 6.021 7.446 -4.346 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.637 7.080 -3.777 1.00 0.00 H new ATOM 0 HD2 ARG A 20 7.445 5.657 -5.646 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.029 4.578 -4.330 1.00 0.00 H new ATOM 0 HE ARG A 20 4.777 4.523 -5.063 1.00 0.00 H new ATOM 0 HH11 ARG A 20 6.472 7.235 -6.591 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.245 7.456 -7.842 1.00 0.00 H new ATOM 0 HH21 ARG A 20 3.244 4.732 -6.753 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.412 6.035 -7.934 1.00 0.00 H new ATOM 322 N PHE A 21 3.640 7.809 -1.350 1.00 0.00 N ATOM 323 CA PHE A 21 2.371 8.480 -1.573 1.00 0.00 C ATOM 324 C PHE A 21 2.105 9.523 -0.486 1.00 0.00 C ATOM 325 O PHE A 21 1.389 10.496 -0.717 1.00 0.00 O ATOM 326 CB PHE A 21 1.281 7.408 -1.512 1.00 0.00 C ATOM 327 CG PHE A 21 1.235 6.497 -2.740 1.00 0.00 C ATOM 328 CD1 PHE A 21 2.101 5.454 -2.847 1.00 0.00 C ATOM 329 CD2 PHE A 21 0.328 6.731 -3.726 1.00 0.00 C ATOM 330 CE1 PHE A 21 2.058 4.609 -3.986 1.00 0.00 C ATOM 331 CE2 PHE A 21 0.284 5.885 -4.866 1.00 0.00 C ATOM 332 CZ PHE A 21 1.151 4.842 -4.972 1.00 0.00 C ATOM 0 H PHE A 21 3.586 6.984 -0.752 1.00 0.00 H new ATOM 0 HA PHE A 21 2.385 8.992 -2.535 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.437 6.796 -0.624 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.313 7.895 -1.397 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.822 5.269 -2.065 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -0.359 7.560 -3.642 1.00 0.00 H new ATOM 0 HE1 PHE A 21 2.746 3.781 -4.070 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.437 6.070 -5.648 1.00 0.00 H new ATOM 0 HZ PHE A 21 1.119 4.199 -5.839 1.00 0.00 H new ATOM 342 N GLY A 22 2.697 9.285 0.676 1.00 0.00 N ATOM 343 CA GLY A 22 2.568 10.215 1.785 1.00 0.00 C ATOM 344 C GLY A 22 1.262 9.980 2.548 1.00 0.00 C ATOM 345 O GLY A 22 0.654 10.924 3.050 1.00 0.00 O ATOM 0 H GLY A 22 3.267 8.462 0.873 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.415 10.099 2.462 1.00 0.00 H new ATOM 0 HA3 GLY A 22 2.596 11.239 1.411 1.00 0.00 H new ATOM 349 N LYS A 23 0.871 8.716 2.612 1.00 0.00 N ATOM 350 CA LYS A 23 -0.383 8.352 3.249 1.00 0.00 C ATOM 351 C LYS A 23 -0.116 7.954 4.703 1.00 0.00 C ATOM 352 O LYS A 23 1.008 8.081 5.188 1.00 0.00 O ATOM 353 CB LYS A 23 -1.102 7.272 2.439 1.00 0.00 C ATOM 354 CG LYS A 23 -2.541 7.689 2.124 1.00 0.00 C ATOM 355 CD LYS A 23 -2.578 8.725 1.000 1.00 0.00 C ATOM 356 CE LYS A 23 -4.019 9.042 0.594 1.00 0.00 C ATOM 357 NZ LYS A 23 -4.740 9.698 1.708 1.00 0.00 N ATOM 0 H LYS A 23 1.401 7.931 2.233 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.060 9.206 3.271 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.561 7.088 1.511 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.105 6.336 2.997 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.122 6.813 1.835 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.008 8.101 3.019 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.079 9.638 1.325 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.027 8.351 0.137 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.022 9.692 -0.281 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.534 8.124 0.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.654 10.057 1.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.902 9.009 2.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.171 10.489 2.072 1.00 0.00 H new ATOM 371 N THR A 24 -1.167 7.482 5.357 1.00 0.00 N ATOM 372 CA THR A 24 -1.085 7.159 6.771 1.00 0.00 C ATOM 373 C THR A 24 -0.869 5.656 6.963 1.00 0.00 C ATOM 374 O THR A 24 -0.203 5.237 7.909 1.00 0.00 O ATOM 375 CB THR A 24 -2.352 7.683 7.450 1.00 0.00 C ATOM 376 OG1 THR A 24 -3.335 6.694 7.160 1.00 0.00 O ATOM 377 CG2 THR A 24 -2.891 8.951 6.785 1.00 0.00 C ATOM 0 H THR A 24 -2.080 7.316 4.934 1.00 0.00 H new ATOM 0 HA THR A 24 -0.226 7.641 7.238 1.00 0.00 H new ATOM 0 HB THR A 24 -2.144 7.885 8.501 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.377 6.549 6.192 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.790 9.281 7.305 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.136 9.736 6.832 1.00 0.00 H new ATOM 0 HG23 THR A 24 -3.131 8.741 5.743 1.00 0.00 H new ATOM 385 N ASN A 25 -1.444 4.888 6.051 1.00 0.00 N ATOM 386 CA ASN A 25 -1.366 3.439 6.135 1.00 0.00 C ATOM 387 C ASN A 25 -1.742 2.832 4.782 1.00 0.00 C ATOM 388 O ASN A 25 -2.418 3.472 3.977 1.00 0.00 O ATOM 389 CB ASN A 25 -2.336 2.895 7.184 1.00 0.00 C ATOM 390 CG ASN A 25 -2.045 1.424 7.490 1.00 0.00 C ATOM 391 OD1 ASN A 25 -0.977 0.905 7.213 1.00 0.00 O ATOM 392 ND2 ASN A 25 -3.055 0.783 8.074 1.00 0.00 N ATOM 0 H ASN A 25 -1.966 5.241 5.249 1.00 0.00 H new ATOM 0 HA ASN A 25 -0.347 3.172 6.414 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.256 3.483 8.098 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.360 3.000 6.826 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.961 -0.203 8.317 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.923 1.278 8.278 1.00 0.00 H new ATOM 399 N GLY A 26 -1.288 1.605 4.573 1.00 0.00 N ATOM 400 CA GLY A 26 -1.587 0.897 3.340 1.00 0.00 C ATOM 401 C GLY A 26 -1.711 -0.608 3.587 1.00 0.00 C ATOM 402 O GLY A 26 -1.037 -1.154 4.460 1.00 0.00 O ATOM 0 H GLY A 26 -0.715 1.083 5.237 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.516 1.277 2.915 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.801 1.085 2.609 1.00 0.00 H new ATOM 406 N ARG A 27 -2.575 -1.236 2.804 1.00 0.00 N ATOM 407 CA ARG A 27 -2.801 -2.666 2.934 1.00 0.00 C ATOM 408 C ARG A 27 -3.021 -3.293 1.556 1.00 0.00 C ATOM 409 O ARG A 27 -3.357 -2.598 0.599 1.00 0.00 O ATOM 410 CB ARG A 27 -4.015 -2.954 3.818 1.00 0.00 C ATOM 411 CG ARG A 27 -3.746 -2.547 5.267 1.00 0.00 C ATOM 412 CD ARG A 27 -4.873 -3.022 6.189 1.00 0.00 C ATOM 413 NE ARG A 27 -4.882 -4.501 6.254 1.00 0.00 N ATOM 414 CZ ARG A 27 -3.993 -5.228 6.944 1.00 0.00 C ATOM 415 NH1 ARG A 27 -3.059 -4.617 7.686 1.00 0.00 N ATOM 416 NH2 ARG A 27 -4.038 -6.566 6.892 1.00 0.00 N ATOM 0 H ARG A 27 -3.127 -0.781 2.077 1.00 0.00 H new ATOM 0 HA ARG A 27 -1.917 -3.102 3.400 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -4.882 -2.412 3.439 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -4.258 -4.016 3.774 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.798 -2.971 5.598 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -3.650 -1.463 5.332 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -4.737 -2.606 7.187 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -5.833 -2.660 5.821 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.611 -4.998 5.741 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.025 -3.598 7.725 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -2.382 -5.171 8.211 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.749 -7.031 6.327 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.361 -7.120 7.417 1.00 0.00 H new ATOM 430 N CYS A 28 -2.823 -4.602 1.499 1.00 0.00 N ATOM 431 CA CYS A 28 -2.831 -5.307 0.228 1.00 0.00 C ATOM 432 C CYS A 28 -4.253 -5.809 -0.032 1.00 0.00 C ATOM 433 O CYS A 28 -4.673 -6.817 0.534 1.00 0.00 O ATOM 434 CB CYS A 28 -1.811 -6.446 0.205 1.00 0.00 C ATOM 435 SG CYS A 28 -1.376 -7.054 -1.465 1.00 0.00 S ATOM 0 H CYS A 28 -2.656 -5.193 2.313 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.534 -4.627 -0.570 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.901 -6.110 0.702 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.204 -7.279 0.788 1.00 0.00 H new ATOM 440 N VAL A 29 -4.956 -5.083 -0.889 1.00 0.00 N ATOM 441 CA VAL A 29 -6.317 -5.448 -1.240 1.00 0.00 C ATOM 442 C VAL A 29 -6.306 -6.257 -2.539 1.00 0.00 C ATOM 443 O VAL A 29 -6.003 -5.724 -3.604 1.00 0.00 O ATOM 444 CB VAL A 29 -7.191 -4.194 -1.324 1.00 0.00 C ATOM 445 CG1 VAL A 29 -8.607 -4.542 -1.786 1.00 0.00 C ATOM 446 CG2 VAL A 29 -7.217 -3.454 0.014 1.00 0.00 C ATOM 0 H VAL A 29 -4.608 -4.243 -1.351 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.753 -6.081 -0.467 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.751 -3.528 -2.067 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -9.207 -3.633 -1.837 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.565 -5.005 -2.772 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -9.060 -5.237 -1.079 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.845 -2.567 -0.073 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -7.621 -4.110 0.785 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.204 -3.156 0.285 1.00 0.00 H new ATOM 456 N ASN A 30 -6.641 -7.533 -2.406 1.00 0.00 N ATOM 457 CA ASN A 30 -6.825 -8.382 -3.570 1.00 0.00 C ATOM 458 C ASN A 30 -5.536 -8.397 -4.394 1.00 0.00 C ATOM 459 O ASN A 30 -5.580 -8.421 -5.623 1.00 0.00 O ATOM 460 CB ASN A 30 -7.951 -7.858 -4.464 1.00 0.00 C ATOM 461 CG ASN A 30 -9.243 -7.672 -3.665 1.00 0.00 C ATOM 462 OD1 ASN A 30 -9.426 -8.227 -2.594 1.00 0.00 O ATOM 463 ND2 ASN A 30 -10.125 -6.862 -4.244 1.00 0.00 N ATOM 0 H ASN A 30 -6.789 -7.998 -1.510 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.080 -9.382 -3.220 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -7.655 -6.908 -4.909 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -8.123 -8.555 -5.284 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -11.019 -6.673 -3.790 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -9.908 -6.430 -5.142 1.00 0.00 H new ATOM 470 N GLY A 31 -4.417 -8.382 -3.685 1.00 0.00 N ATOM 471 CA GLY A 31 -3.128 -8.612 -4.314 1.00 0.00 C ATOM 472 C GLY A 31 -2.563 -7.315 -4.897 1.00 0.00 C ATOM 473 O GLY A 31 -1.576 -7.338 -5.631 1.00 0.00 O ATOM 0 H GLY A 31 -4.377 -8.214 -2.680 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.430 -9.020 -3.583 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -3.233 -9.355 -5.105 1.00 0.00 H new ATOM 477 N PHE A 32 -3.213 -6.214 -4.549 1.00 0.00 N ATOM 478 CA PHE A 32 -2.757 -4.905 -4.984 1.00 0.00 C ATOM 479 C PHE A 32 -2.899 -3.874 -3.863 1.00 0.00 C ATOM 480 O PHE A 32 -3.836 -3.940 -3.069 1.00 0.00 O ATOM 481 CB PHE A 32 -3.645 -4.490 -6.158 1.00 0.00 C ATOM 482 CG PHE A 32 -3.301 -5.187 -7.476 1.00 0.00 C ATOM 483 CD1 PHE A 32 -2.230 -4.775 -8.205 1.00 0.00 C ATOM 484 CD2 PHE A 32 -4.066 -6.221 -7.918 1.00 0.00 C ATOM 485 CE1 PHE A 32 -1.911 -5.422 -9.428 1.00 0.00 C ATOM 486 CE2 PHE A 32 -3.748 -6.869 -9.141 1.00 0.00 C ATOM 487 CZ PHE A 32 -2.676 -6.455 -9.870 1.00 0.00 C ATOM 0 H PHE A 32 -4.053 -6.202 -3.970 1.00 0.00 H new ATOM 0 HA PHE A 32 -1.705 -4.952 -5.266 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -4.684 -4.703 -5.907 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -3.565 -3.412 -6.297 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -1.621 -3.955 -7.854 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -4.916 -6.550 -7.338 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -1.061 -5.093 -10.007 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -4.356 -7.689 -9.492 1.00 0.00 H new ATOM 0 HZ PHE A 32 -2.433 -6.947 -10.800 1.00 0.00 H new ATOM 497 N CYS A 33 -1.955 -2.945 -3.833 1.00 0.00 N ATOM 498 CA CYS A 33 -1.814 -2.057 -2.692 1.00 0.00 C ATOM 499 C CYS A 33 -2.981 -1.068 -2.708 1.00 0.00 C ATOM 500 O CYS A 33 -3.437 -0.657 -3.773 1.00 0.00 O ATOM 501 CB CYS A 33 -0.460 -1.344 -2.694 1.00 0.00 C ATOM 502 SG CYS A 33 0.982 -2.436 -2.418 1.00 0.00 S ATOM 0 H CYS A 33 -1.280 -2.788 -4.581 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.843 -2.637 -1.770 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.335 -0.835 -3.649 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.469 -0.575 -1.922 1.00 0.00 H new ATOM 507 N ASP A 34 -3.429 -0.712 -1.513 1.00 0.00 N ATOM 508 CA ASP A 34 -4.428 0.334 -1.368 1.00 0.00 C ATOM 509 C ASP A 34 -4.002 1.288 -0.251 1.00 0.00 C ATOM 510 O ASP A 34 -3.786 0.864 0.883 1.00 0.00 O ATOM 511 CB ASP A 34 -5.790 -0.253 -0.995 1.00 0.00 C ATOM 512 CG ASP A 34 -6.957 0.735 -1.047 1.00 0.00 C ATOM 513 OD1 ASP A 34 -6.916 1.804 -0.420 1.00 0.00 O ATOM 514 OD2 ASP A 34 -7.952 0.366 -1.781 1.00 0.00 O ATOM 0 H ASP A 34 -3.119 -1.129 -0.636 1.00 0.00 H new ATOM 0 HA ASP A 34 -4.510 0.857 -2.321 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -6.007 -1.084 -1.667 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -5.727 -0.665 0.012 1.00 0.00 H new ATOM 520 N CYS A 35 -3.895 2.558 -0.610 1.00 0.00 N ATOM 521 CA CYS A 35 -3.345 3.550 0.299 1.00 0.00 C ATOM 522 C CYS A 35 -4.498 4.400 0.836 1.00 0.00 C ATOM 523 O CYS A 35 -5.366 4.826 0.075 1.00 0.00 O ATOM 524 CB CYS A 35 -2.272 4.405 -0.377 1.00 0.00 C ATOM 525 SG CYS A 35 -0.870 3.462 -1.080 1.00 0.00 S ATOM 0 H CYS A 35 -4.180 2.924 -1.518 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.846 3.049 1.129 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.738 4.985 -1.174 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.884 5.118 0.350 1.00 0.00 H new ATOM 530 N PHE A 36 -4.470 4.623 2.142 1.00 0.00 N ATOM 531 CA PHE A 36 -5.499 5.419 2.788 1.00 0.00 C ATOM 532 C PHE A 36 -4.972 6.056 4.075 1.00 0.00 C ATOM 533 O PHE A 36 -3.911 5.679 4.570 1.00 0.00 O ATOM 534 CB PHE A 36 -6.647 4.468 3.137 1.00 0.00 C ATOM 535 CG PHE A 36 -6.227 3.276 3.998 1.00 0.00 C ATOM 536 CD1 PHE A 36 -5.791 2.131 3.408 1.00 0.00 C ATOM 537 CD2 PHE A 36 -6.290 3.361 5.354 1.00 0.00 C ATOM 538 CE1 PHE A 36 -5.402 1.024 4.208 1.00 0.00 C ATOM 539 CE2 PHE A 36 -5.900 2.254 6.154 1.00 0.00 C ATOM 540 CZ PHE A 36 -5.464 1.109 5.563 1.00 0.00 C ATOM 541 OXT PHE A 36 -5.717 6.987 4.567 1.00 0.00 O ATOM 0 H PHE A 36 -3.750 4.266 2.770 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.822 6.220 2.123 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -7.422 5.027 3.662 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -7.092 4.097 2.213 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -5.741 2.064 2.331 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -6.637 4.270 5.822 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -5.057 0.114 3.739 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.950 2.321 7.231 1.00 0.00 H new ATOM 0 HZ PHE A 36 -5.167 0.267 6.171 1.00 0.00 H new